1,2,3,3a,6,6a-hexahydropentalen-1-ol

C8H12O — CID 12643993

IUPAC1,2,3,3a,6,6a-hexahydropentalen-1-ol
SMILESOC1CCC2C=CCC12
InChIInChI=1S/C8H12O/c9-8-5-4-6-2-1-3-7(6)8/h1-2,6-9H,3-5H2
InChIKeyCIJVBZIQLWAOPU-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.33
Rot. Bonds

About 1,2,3,3a,6,6a-hexahydropentalen-1-ol

1,2,3,3a,6,6a-hexahydropentalen-1-ol (PubChem CID 12643993) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 1,2,3,3a,6,6a-hexahydropentalen-1-ol.

Molecular Properties

Compound Name1,2,3,3a,6,6a-hexahydropentalen-1-ol
PubChem CID12643993
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name1,2,3,3a,6,6a-hexahydropentalen-1-ol
SMILESOC1CCC2C=CCC12
InChIInChI=1S/C8H12O/c9-8-5-4-6-2-1-3-7(6)8/h1-2,6-9H,3-5H2
InChIKeyCIJVBZIQLWAOPU-UHFFFAOYSA-N
XLogP1.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1,2,3,3a,6,6a-hexahydropentalen-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,6,6a-hexahydropentalen-1-ol?
The IUPAC name of 1,2,3,3a,6,6a-hexahydropentalen-1-ol (CID 12643993) is 1,2,3,3a,6,6a-hexahydropentalen-1-ol.
What is the SMILES notation for 1,2,3,3a,6,6a-hexahydropentalen-1-ol?
The canonical SMILES for 1,2,3,3a,6,6a-hexahydropentalen-1-ol is OC1CCC2C=CCC12.
What is the InChIKey of 1,2,3,3a,6,6a-hexahydropentalen-1-ol?
The InChIKey is CIJVBZIQLWAOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c9-8-5-4-6-2-1-3-7(6)8/h1-2,6-9H,3-5H2.
What are the key properties of 1,2,3,3a,6,6a-hexahydropentalen-1-ol?
1,2,3,3a,6,6a-hexahydropentalen-1-ol has a molecular weight of 124.18 g/mol, XLogP of 1.33, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,6,6a-hexahydropentalen-1-ol is sourced from PubChem (CID 12643993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).